Basic information
- CAS
61015-56-3- Standard SMILES
CS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2- InChIKey
YHZCSWXBWMVSEA-UHFFFAOYSA-N- Molecular formula
- C23H34N2O7S4
- Average molar mass
- 578.8 g/mol
- Monoisotopic mass
- 578.12488612
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate
- IUPAC
- methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Names & synonyms
VUFB10,0451-Piperazineethanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate61015-56-3RefChem:233700DTXSID60976510Methanesulfonic acid--2-{4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}ethan-1-ol (2/1)
Database identifiers
- CAS
61015-56-3- PubChem CID
- 3045671
- DTXSID
DTXSID60976510
Properties
Computed structural properties
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 536
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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